GENERAL INFO

Title: 000093796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 4 O 4 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1225.03782276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3297 -0.4773 0.4965 0.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9844 -114.9329 -101.0310 -8.0889 -2.2026 1.4556

JOB |

Energies

Energy Value Units
SCF Done: -1225.03782378 Eh
Zero-point correction 0.143765 Eh
Thermal correction to Energy 0.158937 Eh
Thermal correction to Enthalpy 0.159881 Eh
Thermal correction to Gibbs Free Energy 0.098949 Eh
Sum of electronic and zero-point Energies -1224.894059 Eh
Sum of electronic and thermal Energies -1224.878887 Eh
Sum of electronic and thermal Enthalpies -1224.877943 Eh
Sum of electronic and thermal Free Energies -1224.938875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3286 0.2094 -0.6566 0.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8426 -110.4561 -104.5322 6.4759 -2.4008 6.1400

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